1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid

C26H25F3N4O4S — CID 164871760

About 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid

1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid (PubChem CID 164871760) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid.

Molecular Properties

• Compound Name: 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
• PubChem CID: 164871760
• Molecular Formula: C26H25F3N4O4S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.15
• IUPAC Name: 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid
• SMILES: O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(C(F)(F)F)cc4c3N(C3CNC3)CCC4)c2s1.O=CO
• InChI: InChI=1S/C25H23F3N4O2S.CH2O2/c26-25(27,28)15-8-14-2-1-7-31(16-11-29-12-16)23(14)19(9-15)18-5-6-30-20-10-17(35-24(18)20)13-32-21(33)3-4-22(32)34;2-1-3/h5-6,8-10,16,29H,1-4,7,11-13H2;1H,(H,2,3)
• InChIKey: FTGPTKKJQWBUBI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid?

The IUPAC name of 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid (CID 164871760) is 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid.

What is the SMILES notation for 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid?

The canonical SMILES for 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid is O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(C(F)(F)F)cc4c3N(C3CNC3)CCC4)c2s1.O=CO.

What is the InChIKey of 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid?

The InChIKey is FTGPTKKJQWBUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S.CH2O2/c26-25(27,28)15-8-14-2-1-7-31(16-11-29-12-16)23(14)19(9-15)18-5-6-30-20-10-17(35-24(18)20)13-32-21(33)3-4-22(32)34;2-1-3/h5-6,8-10,16,29H,1-4,7,11-13H2;1H,(H,2,3).

What are the key properties of 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid?

1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid has a molecular weight of 546.57 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[1-(azetidin-3-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione;formic acid is sourced from PubChem (CID 164871760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).